Materials Data on Mn5(PO6)2 by Materials Project
Mn5(PO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with three PO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the third Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.45 Å. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.45 Å. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.72 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.80+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn+2.80+ and one P5+ atom.